5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid

C11H9F3N4O2S — CID 122048890

IUPAC5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)c1cnc(C(=O)O)cn1
InChIInChI=1S/C11H9F3N4O2S/c1-18(8-3-15-6(2-16-8)10(19)20)4-9-17-7(5-21-9)11(12,13)14/h2-3,5H,4H2,1H3,(H,19,20)
InChIKeyMEHLSQVLNUJUIT-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.29
Rot. Bonds4

About 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid

5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid (PubChem CID 122048890) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid
PubChem CID122048890
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)c1cnc(C(=O)O)cn1
InChIInChI=1S/C11H9F3N4O2S/c1-18(8-3-15-6(2-16-8)10(19)20)4-9-17-7(5-21-9)11(12,13)14/h2-3,5H,4H2,1H3,(H,19,20)
InChIKeyMEHLSQVLNUJUIT-UHFFFAOYSA-N
XLogP2.29
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid (CID 122048890) is 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid is CN(Cc1nc(C(F)(F)F)cs1)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is MEHLSQVLNUJUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-18(8-3-15-6(2-16-8)10(19)20)4-9-17-7(5-21-9)11(12,13)14/h2-3,5H,4H2,1H3,(H,19,20).
What are the key properties of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid?
5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122048890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).